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MATLAB-code
ASE database
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age
Time since creation
calculator
ASE-calculator name
charge
Net charge in unit cell
|e|
energy
Total energy
eV
fmax
Maximum force
eV/Ang
formula
Chemical formula
id
Uniqe row ID
magmom
Magnetic moment
au
mass
Sum of atomic masses in unit cell
au
natoms
Number of atoms
pbc
Periodic boundary conditions
smax
Maximum stress on unit cell
eV/Ang
3
unique_id
Random (unique) ID
user
Username
volume
Volume of unit cell
Ang
3
Displaying rows 1-25 out of 31
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Chemical formula (formula)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
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ID
✕
Maximum force
✕
Mass
✕
1
0.043
17285.869
2
0.031
17285.869
3
0.050
17285.869
4
0.068
17285.869
5
0.044
17285.869
6
0.043
17285.869
7
0.039
17285.869
8
0.050
17285.869
9
0.045
17285.869
10
0.108
17285.869
11
0.064
17285.869
12
0.086
17285.869
13
0.119
17285.869
14
0.084
17285.869
15
0.074
17285.869
16
0.052
17285.869
17
0.043
17285.869
18
0.074
17285.869
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